Re: [Rdkit-discuss] c++ example

Dear Igor, On Sat, May 17, 2008 at 6:11 PM, Igor Filippov [Contr] wrote: > > This is perfect! Now to the next problem (if you don't mind) - I built > my code, everything seems to work - except for the stereochemistry. My > test molecule is morphine, I create the relevant bonds as single and > the

Re: [Rdkit-discuss] c++ example

Dear Greg, This is perfect! Now to the next problem (if you don't mind) - I built my code, everything seems to work - except for the stereochemistry. My test molecule is morphine, I create the relevant bonds as single and then set the direction with setBondDir: mol->addBond(atom[bond[i].a].n,ato

Re: [Rdkit-discuss] c++ example

Dear Igor, On Sat, May 17, 2008 at 1:10 AM, Igor Filippov [Contr] wrote: > > I was wondering if you could advise me how to obtain the following > counts with RDKit: > - The number of aromatic rings > - The number of 3,4,5,6,7-member rings > > There doesn't seem to be an API function that I can fi

[Rdkit-discuss] Release Candidate 2

Dear all, After fixing a couple of small bugs and making some other changes, I just tagged a second release candidate for the May 2008 release: http://rdkit.svn.sourceforge.net/svnroot/rdkit/tags/Release_May2008_1RC2 Release notes are here: http://rdkit.svn.sourceforge.net/viewvc/rdkit/tags/Relea